ethyl (2Z)-2-(hydroxyimino)-3-oxobutanoate

• ChemBase ID: 37069
• Molecular Formular: C6H9NO4
• Molecular Mass: 159.13996
• Monoisotopic Mass: 159.05315777
• SMILES: C(=N\O)(\C(=O)OCC)/C(=O)C
• Canonical SMILES: CCOC(=O)/C(=N\O)/C(=O)C
• InChI: InChI=1S/C6H9NO4/c1-3-11-6(9)5(7-10)4(2)8/h10H,3H2,1-2H3/b7-5-
• InChIKey: IACSYDRIOYGJNH-ALCCZGGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-(hydroxyimino)-3-oxobutanoate
• IUPAC Traditional name: ethyl (2Z)-2-(hydroxyimino)-3-oxobutanoate
• Synonyms: Ethyl 2-(hydroxyimino)-3-oxobutanoate

Database IDs

• CAS Number: 5408-04-8
• MDL Number: MFCD00039517
• PubChem SID: 161000376
• PubChem CID: 6400540

CALCULATED PROPERTIES

• Acid pKa: 1.0446768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2722391
• LogD (pH = 7.4): -1.2757452
• Log P: 1.1006087
• Molar Refractivity: 36.6751 cm^3
• Polarizability: 14.195941 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48 °C

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%